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178_2_12240143 Dupes Run TOTOPOL

Structure Data

Name

178_2_12240143

Type Code

n/a

Spacegroup

178

P 61 2 2

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

24.306

UC volume (Å³)

987.410

avg. TD₁₀

1270

Lattice Parameters

6.761

24.945

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813
VS T1	4.5_{2}.5.8.5.8_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_178_2_12240143_bgbmin.cif
# energy = 0.912831
#FD = 24.31 T-atoms/1000 Angstroms^3

_cell_length_a           6.7607
_cell_length_b           6.7607
_cell_length_c           24.9450
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.57842 0.26354 0.97450
O O_11_1 0.49995 0.00000 1.00000
O O_11_2 0.66662 0.33325 0.25000
O O_12_1 0.35001 0.09605 0.19210
O O_12_2 0.48062 0.24027 0.32779
Si Si2 0.22535 0.02038 0.85833
O O_22_1 0.00001 0.00000 1.00000
O O_22_2 0.29357 0.14679 0.08333

_iza_sc_Energy_eV_TO2 = 0.912831

_iza_sc_FrameworkDensity = 24.306157

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813 
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 18 6.760683946 24.944973510 0.578422496 0.263536950 0.974500749 0.225347031 0.020384496 0.858326765 0.499954210 0.333247145 0.350010622 0.096049890 0.192098974 0.480615909 0.240267128 0.327785325 0.000006512 0.146785101 0.912830902
# Graph Descriptor
# 178
# 2
# 0 0 
# 6
# 0 23 0
# 0 29 0
# 0 17 1
# 0 29 1
# 1 25 1
# 1 27 1